1-(2-ethoxyethyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 626514
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1nc(on1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C18H23N5O4/c1-4-26-10-9-23-15-6-5-13(11-14(15)20-18(23)25)17(24)22(3)8-7-16-19-12(2)27-21-16/h5-6,11H,4,7-10H2,1-3H3,(H,20,25)
• InChIKey: MSYFZCFMYWARQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4441918
• LogD (pH = 7.4): 1.44419
• Log P: 1.4441919
• 摩尔折射率: 101.6541 cm^3
• 极化性: 36.747463 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.31
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 8